4-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine

C27H33N7O — CID 122666864

IUPAC4-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
SMILESCOc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2c3n(c4ccccc24)CCC3)n1
InChIInChI=1S/C27H33N7O/c1-32(2)14-15-33(3)24-17-25(35-4)21(16-19(24)28)31-27-29-12-11-20(30-27)26-18-8-5-6-9-22(18)34-13-7-10-23(26)34/h5-6,8-9,11-12,16-17H,7,10,13-15,28H2,1-4H3,(H,29,30,31)
InChIKeyAXMILNTXRBIATR-UHFFFAOYSA-N
MW471.61 g/mol
LogP4.38
Rot. Bonds8

About 4-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine

4-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine (PubChem CID 122666864) has the molecular formula C27H33N7O and a molecular weight of 471.61 g/mol. Its IUPAC name is 4-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine.

Molecular Properties

Compound Name4-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
PubChem CID122666864
Molecular FormulaC27H33N7O
Molecular Weight471.61 g/mol
Exact Mass471.27
IUPAC Name4-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
SMILESCOc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2c3n(c4ccccc24)CCC3)n1
InChIInChI=1S/C27H33N7O/c1-32(2)14-15-33(3)24-17-25(35-4)21(16-19(24)28)31-27-29-12-11-20(30-27)26-18-8-5-6-9-22(18)34-13-7-10-23(26)34/h5-6,8-9,11-12,16-17H,7,10,13-15,28H2,1-4H3,(H,29,30,31)
InChIKeyAXMILNTXRBIATR-UHFFFAOYSA-N
XLogP4.38
TPSA84.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?
The IUPAC name of 4-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine (CID 122666864) is 4-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine.
What is the SMILES notation for 4-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?
The canonical SMILES for 4-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine is COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2c3n(c4ccccc24)CCC3)n1.
What is the InChIKey of 4-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?
The InChIKey is AXMILNTXRBIATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O/c1-32(2)14-15-33(3)24-17-25(35-4)21(16-19(24)28)31-27-29-12-11-20(30-27)26-18-8-5-6-9-22(18)34-13-7-10-23(26)34/h5-6,8-9,11-12,16-17H,7,10,13-15,28H2,1-4H3,(H,29,30,31).
What are the key properties of 4-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?
4-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine has a molecular weight of 471.61 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine is sourced from PubChem (CID 122666864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).